GENERAL INFO

Title: /Cyclic_Carbonate/TS_CC TS_CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1267
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 28 H 22 Al 1 Cl 6 I 1 N 1 O 6
Calculation type: Geometry optimization TS
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1689.36701892 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0060 -38.8984 -14.8571 43.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.5159 -676.4270 -447.8276 -111.2516 -16.3953 -86.9615

JOB |

Energies

Energy Value Units
SCF Done: -1689.36701892 Eh
Zero-point correction 0.446031 Eh
Thermal correction to Energy 0.485022 Eh
Thermal correction to Enthalpy 0.485966 Eh
Thermal correction to Gibbs Free Energy 0.371392 Eh
Sum of electronic and zero-point Energies -1688.920988 Eh
Sum of electronic and thermal Energies -1688.881997 Eh
Sum of electronic and thermal Enthalpies -1688.881053 Eh
Sum of electronic and thermal Free Energies -1688.995627 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7485 -38.4061 -15.7329 43.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.8071 -671.5387 -454.4050 -108.2104 -18.1577 -89.5560

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